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Pr(Er4Tm)2

Alexandria ALEX

Alex-ID: agm003517871 · Space group: Immm (#71)

Basic Information

Formula
Pr(Er4Tm)2
Alex-ID
agm003517871
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.17
ų
Cell a
5.8740
Å
Cell b
9.2056
Å
Cell c
9.6755
Å
α angle
61.59
°
β angle
72.32
°
γ angle
50.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Er4Tm)2
Pr
1.00 · 9.1%
Er
8.00 · 72.7%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
0.1540
eV/atom
Corrected total energy
-48.5359
eV
Raw total energy
-48.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2966
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C8_284_spg12

Decomposition

Er2Tm Er5Tm Pr

Computed at

2022-04-25 19:30:31.707537

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003517871).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003517871
data_agm003517871
_cell_length_a     5.87401
_cell_length_b     9.20562
_cell_length_c     9.67548
_cell_angle_alpha  61.58606
_cell_angle_beta   72.31860
_cell_angle_gamma  50.32349
_cell_volume       354.17025
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.76877 0.09833 0.26476 1.00000
  Er2 Er 0.76865 0.36321 0.73524 1.00000
  Er3 Er 0.24135 0.50049 0.00000 1.00000
  Er4 Er 0.50009 0.79852 0.40278 1.00000
  Er5 Er 0.49991 0.20148 0.59722 1.00000
  Er6 Er 0.75865 0.49951 1.00000 1.00000
  Er7 Er 0.23135 0.63679 0.26476 1.00000
  Er8 Er 0.23123 0.90167 0.73524 1.00000
  Tm1 Tm 0.00018 0.31192 0.37579 1.00000
  Tm2 Tm 0.99982 0.68808 0.62421 1.00000
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